Information card for entry 7215948

Structure parameters

• Chemical name: Theophylline, phluroglucinol cocrystal monohydrate
• Formula: C13 H16 N4 O6
• Calculated formula: C13 H16 N4 O6
• SMILES: O=C1N(C(=O)N(c2nc[nH]c12)C)C.Oc1cc(cc(c1)O)O.O
• Title of publication: Hydrogen bond synthon competition in the stabilization of theophylline cocrystals
• Authors of publication: Sarma, Bipul; Saikia, Basanta
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4753
• a: 6.7236 ± 0.0003 Å
• b: 23.2123 ± 0.0009 Å
• c: 9.2933 ± 0.0003 Å
• α: 90°
• β: 98.822 ± 0.002°
• γ: 90°
• Cell volume: 1433.25 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No